| CAS Number | 929974-69-6 |
| Catalog Number | AG00GUH8 |
| Chemical Name | 2-{[(2-methyl-1,3-thiazol-4-yl)methyl]sulfanyl}benzoic acid |
| IUPAC Name | 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoic acid |
| InChI | InChI=1S/C12H11NO2S2/c1-8-13-9(6-16-8)7-17-11-5-3-2-4-10(11)12(14)15/h2-6H,7H2,1H3,(H,14,15) |
| InChI Key | RHVVLUPGDJHJEX-UHFFFAOYSA-N |
| MDL Number | MFCD08729239 |
| Molecular Formula | C12H11NO2S2 |
| Molecular Weight | 265.3512 |
| SMILES | O=C(O)C1=CC=CC=C1SCC2=CSC(C)=N2 |
| Synonyms | 929974-69-6,
2-{[(2-methyl-1,3-thiazol-4-yl)methyl]thio}benzoic acid,
2-{[(2-methyl-1,3-thiazol-4-yl)methyl]sulfanyl}benzoic acid,
2-(((2-Methylthiazol-4-yl)methyl)thio)benzoic acid,
2-[[(2-methyl-1,3-thiazol-4-yl)methyl]thio]benzoic acid,
AC1Q2OYH,
CTK6C5911,
ZINC12505271,
AKOS009042395,
MCULE-8665077775,
NE19311,
EN300-26652,
J-507667,
Z118454844,
2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoic acid,
|
| Complexity | 275 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 265.023g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 265.345g/mol |
| Monoisotopic Mass | 265.023g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 104A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number